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The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species
Abstract
A hybrid approach using a combination of explicit solvent molecules and the isodensity polarizable continuum model (IPCM) method is proposed for the calculation of the solvation thermodynamic properties of ions. This model, denominated cluster−continuum, has been applied to the calculation of the solvation free energy of 14 univalent ions, mainly organic species, and compared with the results obtained with the IPCM, polarizable continuum solvation model (PCM), and SM5.42R continuum methods. The average error in our calculated solvation free energies with respect to experimental data is 8.7 kcal mol -1 . However, the great merit of our model resides in the homogeneous treatment for different ions, resulting in a standard deviation of only 2.9 kcal mol -1 for the average error. Our results suggest that the cluster−continuum model must be superior to the IPCM, PCM, and SM5.42R methods for studying chemical reactions in the liquid phase, because these continuum methods present a standard deviation of ∼8 kcal mol -1 for the average error for the species studied in this work. The model can also be used to calculate the solvation entropy of ions. Predicted solvation entropies for five ionic species are in good agreement with available experimental data.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model
Topol, I. A., Tawa, G. J., Burt, S. K., & Rashin, A. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480486 · Cited by 128
Cited by
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Thermodynamically dominant hydration structures of aqueous ions
Merchant, S., & Asthagiri, D. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3132709 · Cited by 51
Ab Initio Studies of Calcium Carbonate Hydration
Lopez-Berganza, J. A., Diao, Y., Pamidighantam, S., & Espinosa-Marzal, R. M. (2015) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.5b09006 · Cited by 26
Assessment of tautomer distribution using the condensed reaction graph approach
Gimadiev, T. R., Madzhidov, T. I., Nugmanov, R. I., Baskin, I. I., Antipin, I. S., & Varnek, A. (2018) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-018-0101-6 · Cited by 25
Ichieda, N., Kasuno, M., Banu, K., Kihara, S., & Nakamatsu, H. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp0348171 · Cited by 20
Metadata
- Authors
- Pliego, J. R., & Riveros, J. M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-07-04
- Volume
- 105
- Issue
- 30
- Pages
- 7241-7247
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2006668202
- Cited by
- 464
- References
- 2
- FWCI
- 4.95
- Type
- journal article
- Language
- en
- Open access
- closed
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